1-[(3-bromophenyl)methyl]-5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide

C23H18BrClN2O4S — CID 58132242

About 1-[(3-bromophenyl)methyl]-5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide

1-[(3-bromophenyl)methyl]-5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide (PubChem CID 58132242) has the molecular formula C23H18BrClN2O4S and a molecular weight of 533.83 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(3-bromophenyl)methyl]-5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
• PubChem CID: 58132242
• Molecular Formula: C23H18BrClN2O4S
• Molecular Weight: 533.83 g/mol
• Exact Mass: 531.99
• IUPAC Name: 1-[(3-bromophenyl)methyl]-5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
• SMILES: CS(=O)(=O)NC(=O)c1c(C2=CC=CCC2=O)c2cc(Cl)ccc2n1Cc1cccc(Br)c1
• InChI: InChI=1S/C23H18BrClN2O4S/c1-32(30,31)26-23(29)22-21(17-7-2-3-8-20(17)28)18-12-16(25)9-10-19(18)27(22)13-14-5-4-6-15(24)11-14/h2-7,9-12H,8,13H2,1H3,(H,26,29)
• InChIKey: PVKKZIRPSYXYKN-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 85.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.83
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide?

The IUPAC name of 1-[(3-bromophenyl)methyl]-5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide (CID 58132242) is 1-[(3-bromophenyl)methyl]-5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide.

What is the SMILES notation for 1-[(3-bromophenyl)methyl]-5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide?

The canonical SMILES for 1-[(3-bromophenyl)methyl]-5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide is CS(=O)(=O)NC(=O)c1c(C2=CC=CCC2=O)c2cc(Cl)ccc2n1Cc1cccc(Br)c1.

What is the InChIKey of 1-[(3-bromophenyl)methyl]-5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide?

The InChIKey is PVKKZIRPSYXYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrClN2O4S/c1-32(30,31)26-23(29)22-21(17-7-2-3-8-20(17)28)18-12-16(25)9-10-19(18)27(22)13-14-5-4-6-15(24)11-14/h2-7,9-12H,8,13H2,1H3,(H,26,29).

What are the key properties of 1-[(3-bromophenyl)methyl]-5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide?

1-[(3-bromophenyl)methyl]-5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide has a molecular weight of 533.83 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-bromophenyl)methyl]-5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide is sourced from PubChem (CID 58132242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).